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Compounds
ALA1762505

6,8-dichloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA1762505

Chembl Id: CHEMBL1762505

PubChem CID: 52918253

Max Phase: Preclinical

Molecular Formula: C22H18Cl3F3N4O2

Molecular Weight: 533.77

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1COc2c(Cl)cc(Cl)cc2N1Cc1nnc(CCc2ccc(Cl)cc2)n1CCC(F)(F)F

Standard InChI: InChI=1S/C22H18Cl3F3N4O2/c23-14-4-1-13(2-5-14)3-6-18-29-30-19(31(18)8-7-22(26,27)28)11-32-17-10-15(24)9-16(25)21(17)34-12-20(32)33/h1-2,4-5,9-10H,3,6-8,11-12H2

Standard InChI Key: SQEQQCICFNBUOP-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1762505
6,8-dichloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

Associated Targets(Human)

SLC5A2 Tclin Sodium/glucose cotransporter 2 (2000 Activities)

Discover Target: SLC5A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver microsomes (16955 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC5A1 Tclin Sodium/glucose cotransporter 1 (1526 Activities)

Discover Target: SLC5A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SLC5A11 Tchem Sodium/myo-inositol cotransporter 2 (4 Activities)

Discover Target: SLC5A11

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Liver microsomes (8692 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Liver (8163 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 533.77	Molecular Weight (Monoisotopic): 532.0447	AlogP: 5.90	#Rotatable Bonds: 7
Polar Surface Area: 60.25	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 2.22	CX LogP: 4.69	CX LogD: 4.69
Aromatic Rings: 3	Heavy Atoms: 34	QED Weighted: 0.38	Np Likeness Score: -1.30

References

1. Li AR, Zhang J, Greenberg J, Lee T, Liu J.. (2011) Discovery of non-glucoside SGLT2 inhibitors., 21 (8): [PMID:21398124] [10.1016/j.bmcl.2011.02.056]
2. Du X, Lizarzaburu M, Turcotte S, Lee T, Greenberg J, Shan B, Fan P, Ling Y, Medina JC, Houze J.. (2011) Optimization of triazoles as novel and potent nonphlorizin SGLT2 inhibitors., 21 (12): [PMID:21565497] [10.1016/j.bmcl.2011.04.053]

Source

Source(1):

Scientific Literature